3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C28H33ClF3N7O5 — CID 86651891

About 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86651891) has the molecular formula C28H33ClF3N7O5 and a molecular weight of 640.06 g/mol. Its IUPAC name is 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86651891
• Molecular Formula: C28H33ClF3N7O5
• Molecular Weight: 640.06 g/mol
• Exact Mass: 639.22
• IUPAC Name: 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1nc(N)c(C(=O)NC[C@@H](N)CCCCNC(=O)Cc2ccc(OCc3ccccc3)cc2)nc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32ClN7O3.C2HF3O2/c27-23-25(30)34-24(29)22(33-23)26(36)32-15-19(28)8-4-5-13-31-21(35)14-17-9-11-20(12-10-17)37-16-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-3,6-7,9-12,19H,4-5,8,13-16,28H2,(H,31,35)(H,32,36)(H4,29,30,34);(H,6,7)/t19-;/m0./s1
• InChIKey: IQDWBZJSJOCUNF-FYZYNONXSA-N
• XLogP: 3.09
• TPSA: 208.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.06
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86651891) is 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is Nc1nc(N)c(C(=O)NC[C@@H](N)CCCCNC(=O)Cc2ccc(OCc3ccccc3)cc2)nc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IQDWBZJSJOCUNF-FYZYNONXSA-N. The full InChI is InChI=1S/C26H32ClN7O3.C2HF3O2/c27-23-25(30)34-24(29)22(33-23)26(36)32-15-19(28)8-4-5-13-31-21(35)14-17-9-11-20(12-10-17)37-16-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-3,6-7,9-12,19H,4-5,8,13-16,28H2,(H,31,35)(H,32,36)(H4,29,30,34);(H,6,7)/t19-;/m0./s1.

What are the key properties of 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 640.06 g/mol, XLogP of 3.09, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[(2S)-2-amino-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86651891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).